Chemical Properties of 1,4-Butanediol, dibenzoate (CAS 19224-27-2)

InChI

InChI=1S/C18H18O4/c19-17(15-9-3-1-4-10-15)21-13-7-8-14-22-18(20)16-11-5-2-6-12-16/h1-6,9-12H,7-8,13-14H2

InChI Key

YHOWYTOWCBNTHB-UHFFFAOYSA-N

Formula

C18H18O4

SMILES

O=C(OCCCCOC(=O)c1ccccc1)c1ccccc1

Molecular Weight¹

298.33

CAS

19224-27-2

Other Names

• 1,4-Butylene glycol dibenzoate
• Benzoic acid, butylene ester

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.8315		Relay (1.0) Calculated Property
ΔfG°	-295.24	kJ/mol	Joback Calculated Property
ΔfH°gas	-522.60	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	39.20	kJ/mol	Joback Calculated Property
ΔvapH°	106.01	kJ/mol	Relay (1.0) Calculated Property
IE	9.02	eV	Relay (1.0) Calculated Property
log10WS	-4.53		Relay (1.0) Calculated Property
logPoct/wat	3.481		Crippen Calculated Property
McVol	231.840	ml/mol	McGowan Calculated Property
Pc	1933.83	kPa	Joback Calculated Property
Inp	[2372.00; 2372.00]
Inp	2372.00		NIST
Inp	2372.00		NIST
Tboil	647.64	K	Relay (1.0) Calculated Property
Tc	889.61	K	Relay (1.0) Calculated Property
Tfus	321.52	K	Relay (1.0) Calculated Property
Vc	0.861	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[660.45; 728.32]	J/mol×K	[781.24; 1005.76]
Cp,gas	660.45	J/mol×K	781.24	Joback Calculated Property
Cp,gas	675.02	J/mol×K	818.66	Joback Calculated Property
Cp,gas	688.22	J/mol×K	856.08	Joback Calculated Property
Cp,gas	700.11	J/mol×K	893.50	Joback Calculated Property
Cp,gas	710.73	J/mol×K	930.92	Joback Calculated Property
Cp,gas	720.12	J/mol×K	968.34	Joback Calculated Property
Cp,gas	728.32	J/mol×K	1005.76	Joback Calculated Property
η	[0.0000567; 0.0011160]	Pa×s	[430.12; 781.24]
η	0.0011160	Pa×s	430.12	Joback Calculated Property
η	0.0005045	Pa×s	488.64	Joback Calculated Property
η	0.0002703	Pa×s	547.16	Joback Calculated Property
η	0.0001633	Pa×s	605.68	Joback Calculated Property
η	0.0001079	Pa×s	664.20	Joback Calculated Property
η	0.0000762	Pa×s	722.72	Joback Calculated Property
η	0.0000567	Pa×s	781.24	Joback Calculated Property

Similar Compounds

Find more compounds similar to 1,4-Butanediol, dibenzoate.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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